Molecule

ID:48286

General Information
Structure
Molecular Formula
C₁₀H₁₃BrN₂
Molecular Mass
241.12762
Exact Mass
240.02621043
Charge
0
InChI
InChI=1S/C10H13BrN2/c1-8-6-10(12-7-9(8)11)13-4-2-3-5-13/h6-7H,2-5H2,1H3
InChIKey
HSMOVVXVWDKSDQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(ncc1Br)N1CCCC1
Isomeric Smiles
c1(ncc(c(c1)C)Br)N1CCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.814314
LogD (pH = 7.4)
3.1395798
Log P
3.1460462
Molar Refractivity
58.8482
Polarizability
21.746891
Polar Surface Area
16.13
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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